ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1856.40547773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0188 -7.0536 -0.4627 7.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0765 -220.1840 -206.2822 16.9490 5.6438 -22.0066

JOB |

Energies

Energy Value Units
SCF Done: -1856.40547773 Eh
Zero-point correction 0.657562 Eh
Thermal correction to Energy 0.713376 Eh
Thermal correction to Enthalpy 0.714557 Eh
Thermal correction to Gibbs Free Energy 0.566357 Eh
Sum of electronic and zero-point Energies -1855.747916 Eh
Sum of electronic and thermal Energies -1855.692102 Eh
Sum of electronic and thermal Enthalpies -1855.690920 Eh
Sum of electronic and thermal Free Energies -1855.839121 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0188 -7.0536 -0.4627 7.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0765 -220.1840 -206.2822 16.9490 5.6438 -22.0066

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